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CHEMDIV-ZINC06901005
MMsINC code: MMs01059036
Type:
Neutral
Formula:
C
2
0
H
2
4
N
4
O
2
SMILES:
O(CCCNC(=O)CCc1ccc(-n2c3ncccc3nc2)cc1)CC
InChI:
InChI=1/C20H24N4O2/c1-2-26-14-4-13-21-19(25)11-8-16-6-9-17(10-7-16)24-15-23-18-5-3-12-22-20(18)24/h3,5-7,9-10,12,15H,2,4,8,11,13-14H2,1H3,(H,21,25)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=73.6258 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 352.438 g/mol
logS: -4.26251
SlogP: 2.89587
Reactive groups: 0
Topological Properties
Globularity: 0.0245183
Sterimol/B1: 2.55135
Sterimol/B2: 3.49198
Sterimol/B3: 5.03885
Sterimol/B4: 5.12544
Sterimol/L: 24.3799
Surface and Volume Properties
Accessible surface: 686.659
Positive charged surface: 501.712
Negative charged surface: 184.948
Volume: 353.25
Hydrophobic surface: 573.284
Hydrophilic surface: 113.375
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.